Elsevier

Chemical Physics Letters

Volume 429, Issues 1–3, 29 September 2006, Pages 225-228
Chemical Physics Letters

Contact configuration dependence of conductance of 1,4-phenylene diisocyanide molecular junction

https://doi.org/10.1016/j.cplett.2006.08.016Get rights and content

Abstract

The elastic scattering Green function theory in combination with density-functional theory is applied for studying electronic transport properties of single 1,4-phenylenediisocyanide molecules sandwiched between two gold electrodes at ab initio level. The special attention is paid to effect of contact configurations between molecule and electrodes on current and conductance characteristics of the molecular junction. Conductive features are shown to be strongly dependent on detailed contact structures. For the contacts formed in tetrahedron-typed configuration, good agreement in conductive features between theory and experiment can be achieved.

Graphical abstract

The contact configuration between molecules and electrodes has great effect on current–voltage characteristics of molecular junctions. When the contact is of tetrahedron configuration, the first and second onsets of conductance are started at about 0.20 V and 0.65 V, respectively, which shows a good agreement with measurements.

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Acknowledgements

The authors thank the support of the Natural Science Foundation of Shandong Province, China (Grant No. Y2004A08) and the Doctorate Foundation of the State Education Ministry of China (Grant No. 20040445001).

References (25)

  • E.G. Emberly et al.

    Chem. Phys.

    (2002)
  • J. Jiang et al.

    Chem. Phys. Lett.

    (2004)
    W.-Y. Su et al.

    Chem. Phys. Lett.

    (2005)
  • S.J. Bae et al.

    J. Phys. Chem. B

    (2002)
  • A. Nitzan et al.

    Science

    (2003)
  • M.A. Reed et al.

    Science

    (1997)
  • G.V. Nazin et al.

    Science

    (2003)
  • J.-O. Lee

    NanoLett.

    (2003)
  • V. Mujica et al.

    J. Chem. Phys.

    (1994)
  • W. Tian et al.

    J. Chem. Phys.

    (1998)
  • J.C. Cuevas et al.

    Phys. Rev. Lett.

    (1998)
  • J. Heurich et al.

    Phys. Rev. Lett.

    (2002)
  • C.-K. Wang et al.

    Phys. Chem. Chem. Phys.

    (2001)
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